#------------------------------------------------------------------------------ #$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176428 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/52/81/1528123.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1528123 loop_ _publ_author_name 'Thiele, G.' 'Messer, D.' _publ_section_title ; S-Thiocyanato- und N-Isothiocyanato-Bindungsisomerie in den Kristallstrukturen von Rb Cd(Sc N)3 und Cs Cd(Sc N)3 ; _journal_name_full 'Zeitschrift fuer Anorganische und Allgemeine Chemie' _journal_page_first 255 _journal_page_last 267 _journal_volume 464 _journal_year 1980 _chemical_formula_sum 'C3 Cd N3 Rb S3' _chemical_name_systematic 'Rb (Cd (S C N)3)' _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 94.2 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.712 _cell_length_b 13.1944 _cell_length_c 12.6828 _cell_volume 953.290 _citation_journal_id_ASTM ZAACAB _cod_data_source_file Thiele_ZAACAB_1980_945.cif _cod_data_source_block C3Cd1N3Rb1S3 _cod_original_cell_volume 953.2902 _cod_original_sg_symbol_Hall '-P 2ybc (x-z,y,z)' _cod_chemical_formula_sum_orig 'C3 Cd1 N3 Rb1 S3' _cod_database_code 1528123 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x+1/2,y+1/2,-z+1/2 -x,-y,-z x-1/2,-y-1/2,z-1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Cd1 Cd+2 0 0 0 1 0.0 Rb1 Rb+1 0.37074 0.27935 0.28697 1 0.0 N1 N-3 0.17167 0.40197 0.45864 1 0.0 C2 C+4 0.01862 0.40646 0.09255 1 0.0 C1 C+4 0.49697 0.12927 -0.01172 1 0.0 S2 S-2 0.76682 0.34602 0.0843 1 0.0 N2 N-3 0.20084 0.44398 0.09967 1 0.0 Cd2 Cd+2 0 0 0.5 1 0.0 S1 S-2 0.24997 0.17348 0.03046 1 0.0 S3 S-2 0.85276 0.13211 0.34308 1 0.0 C3 C+4 0.8887 0.05473 0.24308 1 0.0 N3 N-3 0.9131 0.00205 0.17274 1 0.0